2-(2-cyanoethylamino)pentanedioic acid

C8H12N2O4 — CID 23424376

IUPAC2-(2-cyanoethylamino)pentanedioic acid
SMILESN#CCCNC(CCC(=O)O)C(=O)O
InChIInChI=1S/C8H12N2O4/c9-4-1-5-10-6(8(13)14)2-3-7(11)12/h6,10H,1-3,5H2,(H,11,12)(H,13,14)
InChIKeyDDTCLMFTBAHLCY-UHFFFAOYSA-N
MW200.19 g/mol
LogP-0.19
Rot. Bonds7

About 2-(2-cyanoethylamino)pentanedioic acid

2-(2-cyanoethylamino)pentanedioic acid (PubChem CID 23424376) has the molecular formula C8H12N2O4 and a molecular weight of 200.19 g/mol. Its IUPAC name is 2-(2-cyanoethylamino)pentanedioic acid.

Molecular Properties

Compound Name2-(2-cyanoethylamino)pentanedioic acid
PubChem CID23424376
Molecular FormulaC8H12N2O4
Molecular Weight200.19 g/mol
Exact Mass200.08
IUPAC Name2-(2-cyanoethylamino)pentanedioic acid
SMILESN#CCCNC(CCC(=O)O)C(=O)O
InChIInChI=1S/C8H12N2O4/c9-4-1-5-10-6(8(13)14)2-3-7(11)12/h6,10H,1-3,5H2,(H,11,12)(H,13,14)
InChIKeyDDTCLMFTBAHLCY-UHFFFAOYSA-N
XLogP-0.19
TPSA110.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.19
LogP ≤ 5-0.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-(2-cyanoethylamino)pentanedioic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-(2-cyanoethylamino)-4-methylsulfanylbutanoic acid
CID 54033241
(2S)-2-(3-hydroxypropylamino)pentanedioic acid
CID 87223062
(2S)-2-(15-carboxypentadecylamino)pentanedioic acid
CID 90970159
2-(3-fluoropropylamino)pentanedioic acid
CID 174597642
(2S)-2-(3-fluoropropylamino)pentanedioic acid
CID 142782231
2-[(3-methoxy-3-oxopropyl)amino]pentanedioic acid
CID 123728829
2-(2-sulfoethylamino)pentanedioic acid
CID 18425093
(2S)-2-[[(2S)-2-(2-aminoethylamino)-2-carboxyethyl]amino]pentanedioic acid
CID 129095324
(2S)-2-(3-deuteriopropylamino)pentanedioic acid
CID 141245026
azane;2-(carboxymethylamino)pentanedioic acid;iron
CID 174849848
2-[2-(1,2-dicarboxyethylamino)ethylamino]butanedioic acid;2-[2-(dicarboxymethylamino)ethylamino]propanedioic acid;2-[2-(1,3-dicarboxypropylamino)ethylamino]pentanedioic acid
CID 162136670
(2S)-2-(hexylamino)pentanedioic acid
CID 54122466

Frequently Asked Questions

What is the IUPAC name of 2-(2-cyanoethylamino)pentanedioic acid?
The IUPAC name of 2-(2-cyanoethylamino)pentanedioic acid (CID 23424376) is 2-(2-cyanoethylamino)pentanedioic acid.
What is the SMILES notation for 2-(2-cyanoethylamino)pentanedioic acid?
The canonical SMILES for 2-(2-cyanoethylamino)pentanedioic acid is N#CCCNC(CCC(=O)O)C(=O)O.
What is the InChIKey of 2-(2-cyanoethylamino)pentanedioic acid?
The InChIKey is DDTCLMFTBAHLCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O4/c9-4-1-5-10-6(8(13)14)2-3-7(11)12/h6,10H,1-3,5H2,(H,11,12)(H,13,14).
What are the key properties of 2-(2-cyanoethylamino)pentanedioic acid?
2-(2-cyanoethylamino)pentanedioic acid has a molecular weight of 200.19 g/mol, XLogP of -0.19, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-cyanoethylamino)pentanedioic acid is sourced from PubChem (CID 23424376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).